Structure of PDB 4pqa Chain A Binding Site BS01

Receptor Information
>4pqa Chain A (length=375) Species: 122586 (Neisseria meningitidis MC58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETQSLELAKELISRPSVTPDDRDCQKLLAERLHKIGFAAEELHFGDTKN
IWLRRGTKAPVVCFAGHTDVVPTGPVEKWDSPPFEPAERDGRLYGRGAAD
MKTSIACFVTACERFVAKHPNHQGSIALLITSDEEGDALDGTTKVVDVLK
ARDELIDYCIVGEPTAVDKLGDMIKNGRRGSLSGNLTVKGKQGHIAYPHL
AINPVHTFAPALLELTQEVWDEGNEYFPPTSFQISNINGGTGATNVIPGE
LNVKFNFRFSTESTEAGLKQRVHAILDKHGVQYDLQWSCSGQPFLTQAGK
LTDVARAAIAETCGIEAELSTTGGTSDGRFIKAIAQELIELGPSNATIHQ
INENVRLNDIPKLSAVYEGILARLL
Ligand information
Ligand IDX8Z
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyFAKRSMQSSFJEIM-RQJHMYQMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
OpenEye OEToolkits 1.6.1C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
CACTVS 3.352C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
OpenEye OEToolkits 1.6.1CC(CS)C(=O)N1CCCC1C(=O)O
CACTVS 3.352C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
FormulaC9 H15 N O3 S
NameL-CAPTOPRIL
ChEMBLCHEMBL1560
DrugBankDB01197
ZINCZINC000000057001
PDB chain4pqa Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4pqa Inhibition of the dapE-Encoded N-Succinyl-L,L-diaminopimelic Acid Desuccinylase from Neisseria meningitidis by L-Captopril.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D101 E135 E136 E164 G325 I349
Binding residue
(residue number reindexed from 1)		D100 E134 E135 E163 G324 I348
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.55,Ki=2.8uM
Enzymatic activity
Enzyme Commision number 3.5.1.18: succinyl-diaminopimelate desuccinylase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008777 acetylornithine deacetylase activity
GO:0009014 succinyl-diaminopimelate desuccinylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0006526 L-arginine biosynthetic process
GO:0009085 lysine biosynthetic process
GO:0009089 lysine biosynthetic process via diaminopimelate
GO:0019877 diaminopimelate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pqa, PDBe:4pqa, PDBj:4pqa
PDBsum4pqa
PubMed26186504
UniProtQ9JYL2|DAPE_NEIMB Succinyl-diaminopimelate desuccinylase (Gene Name=dapE)

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